benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate

C38H42N4O3S — CID 172618456

About benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate

benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate (PubChem CID 172618456) has the molecular formula C38H42N4O3S and a molecular weight of 634.85 g/mol. Its IUPAC name is benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate
• PubChem CID: 172618456
• Molecular Formula: C38H42N4O3S
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.30
• IUPAC Name: benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate
• SMILES: COc1ccc(CNC2CCC(C(=O)OCc3ccccc3)[C@H](c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1
• InChI: InChI=1S/C38H42N4O3S/c1-26-40-36-23-33(19-21-37(36)41(26)2)46-42(3)31-15-12-29(13-16-31)35-22-30(39-24-27-10-17-32(44-4)18-11-27)14-20-34(35)38(43)45-25-28-8-6-5-7-9-28/h5-13,15-19,21,23,30,34-35,39H,14,20,22,24-25H2,1-4H3/t30?,34?,35-/m0/s1
• InChIKey: GOESDWFUGOFIOF-DMFXSKRRSA-N
• XLogP: 7.82
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?

The IUPAC name of benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate (CID 172618456) is benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate is COc1ccc(CNC2CCC(C(=O)OCc3ccccc3)[C@H](c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.

What is the InChIKey of benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?

The InChIKey is GOESDWFUGOFIOF-DMFXSKRRSA-N. The full InChI is InChI=1S/C38H42N4O3S/c1-26-40-36-23-33(19-21-37(36)41(26)2)46-42(3)31-15-12-29(13-16-31)35-22-30(39-24-27-10-17-32(44-4)18-11-27)14-20-34(35)38(43)45-25-28-8-6-5-7-9-28/h5-13,15-19,21,23,30,34-35,39H,14,20,22,24-25H2,1-4H3/t30?,34?,35-/m0/s1.

What are the key properties of benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?

benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 634.85 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172618456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).